[2-(3-methoxy-3-oxopropanoyl)phenyl] 2-methoxy-6-phenylmethoxybenzoate

C25H22O7 — CID 54507580

IUPAC[2-(3-methoxy-3-oxopropanoyl)phenyl] 2-methoxy-6-phenylmethoxybenzoate
SMILESCOC(=O)CC(=O)c1ccccc1OC(=O)c1c(OC)cccc1OCc1ccccc1
InChIInChI=1S/C25H22O7/c1-29-21-13-8-14-22(31-16-17-9-4-3-5-10-17)24(21)25(28)32-20-12-7-6-11-18(20)19(26)15-23(27)30-2/h3-14H,15-16H2,1-2H3
InChIKeyYGUUURJYLCDIQF-UHFFFAOYSA-N
MW434.44 g/mol
LogP4.24
Rot. Bonds9

About [2-(3-methoxy-3-oxopropanoyl)phenyl] 2-methoxy-6-phenylmethoxybenzoate

[2-(3-methoxy-3-oxopropanoyl)phenyl] 2-methoxy-6-phenylmethoxybenzoate (PubChem CID 54507580) has the molecular formula C25H22O7 and a molecular weight of 434.44 g/mol. Its IUPAC name is [2-(3-methoxy-3-oxopropanoyl)phenyl] 2-methoxy-6-phenylmethoxybenzoate.

Molecular Properties

Compound Name[2-(3-methoxy-3-oxopropanoyl)phenyl] 2-methoxy-6-phenylmethoxybenzoate
PubChem CID54507580
Molecular FormulaC25H22O7
Molecular Weight434.44 g/mol
Exact Mass434.14
IUPAC Name[2-(3-methoxy-3-oxopropanoyl)phenyl] 2-methoxy-6-phenylmethoxybenzoate
SMILESCOC(=O)CC(=O)c1ccccc1OC(=O)c1c(OC)cccc1OCc1ccccc1
InChIInChI=1S/C25H22O7/c1-29-21-13-8-14-22(31-16-17-9-4-3-5-10-17)24(21)25(28)32-20-12-7-6-11-18(20)19(26)15-23(27)30-2/h3-14H,15-16H2,1-2H3
InChIKeyYGUUURJYLCDIQF-UHFFFAOYSA-N
XLogP4.24
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2,3-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 19929834
[2-(3-methoxy-3-oxopropanoyl)phenyl] 4-decoxy-2-phenylmethoxybenzoate
CID 54322254
(4-phenylmethoxyphenyl) 2,6-dimethoxybenzoate
CID 16644851
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 142350282
benzyl 2-hydroxy-3-methoxybenzoate
CID 18075523
2-methoxy-N-(4-methoxyphenyl)-6-phenylmethoxybenzamide
CID 44762771
dimethyl (E)-2,3-bis(2-phenylmethoxyphenyl)but-2-enedioate
CID 135020990
3-methoxy-2-phenylmethoxybenzoyl chloride
CID 22736875
2-bromo-1-(2-phenylmethoxyphenyl)ethanone
CID 12541850
methyl 2-[2-[2,3-bis(phenylmethoxy)benzoyl]hydrazinyl]acetate
CID 138654400

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxy-3-oxopropanoyl)phenyl] 2-methoxy-6-phenylmethoxybenzoate?
The IUPAC name of [2-(3-methoxy-3-oxopropanoyl)phenyl] 2-methoxy-6-phenylmethoxybenzoate (CID 54507580) is [2-(3-methoxy-3-oxopropanoyl)phenyl] 2-methoxy-6-phenylmethoxybenzoate.
What is the SMILES notation for [2-(3-methoxy-3-oxopropanoyl)phenyl] 2-methoxy-6-phenylmethoxybenzoate?
The canonical SMILES for [2-(3-methoxy-3-oxopropanoyl)phenyl] 2-methoxy-6-phenylmethoxybenzoate is COC(=O)CC(=O)c1ccccc1OC(=O)c1c(OC)cccc1OCc1ccccc1.
What is the InChIKey of [2-(3-methoxy-3-oxopropanoyl)phenyl] 2-methoxy-6-phenylmethoxybenzoate?
The InChIKey is YGUUURJYLCDIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O7/c1-29-21-13-8-14-22(31-16-17-9-4-3-5-10-17)24(21)25(28)32-20-12-7-6-11-18(20)19(26)15-23(27)30-2/h3-14H,15-16H2,1-2H3.
What are the key properties of [2-(3-methoxy-3-oxopropanoyl)phenyl] 2-methoxy-6-phenylmethoxybenzoate?
[2-(3-methoxy-3-oxopropanoyl)phenyl] 2-methoxy-6-phenylmethoxybenzoate has a molecular weight of 434.44 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxy-3-oxopropanoyl)phenyl] 2-methoxy-6-phenylmethoxybenzoate is sourced from PubChem (CID 54507580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).